(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione

C15H20O3 — CID 135036757

IUPAC(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
SMILESCC1C[C@H]2OCC(=O)[C@H]3C(C)C=C[C@H](C1=O)[C@@]23C
InChIInChI=1S/C15H20O3/c1-8-4-5-10-14(17)9(2)6-12-15(10,3)13(8)11(16)7-18-12/h4-5,8-10,12-13H,6-7H2,1-3H3/t8?,9?,10-,12-,13-,15+/m1/s1
InChIKeyYDNDLPBMZSMNRQ-YAAICBKDSA-N
MW248.32 g/mol
LogP2.01
Rot. Bonds

About (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione

(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione (PubChem CID 135036757) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
PubChem CID135036757
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
SMILESCC1C[C@H]2OCC(=O)[C@H]3C(C)C=C[C@H](C1=O)[C@@]23C
InChIInChI=1S/C15H20O3/c1-8-4-5-10-14(17)9(2)6-12-15(10,3)13(8)11(16)7-18-12/h4-5,8-10,12-13H,6-7H2,1-3H3/t8?,9?,10-,12-,13-,15+/m1/s1
InChIKeyYDNDLPBMZSMNRQ-YAAICBKDSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
CID 134957032
(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095253
(1R,3R,6R,7S,10S)-7-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095254
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
2-Methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587134
4-Ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
CID 91546670
[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate
CID 11001207
[(2S,3R,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate
CID 11130518
(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727111
(1R,5S,6R,9S,11S,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727112
(4AS,6AR,10AS,10BS)-10-Methoxy-7,7,10A-trimethyl-2,3,6,6A,7,8,10A,10B-octahydro-1H-benzo[F]chromen-5(4AH)-one
CID 95565427

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The IUPAC name of (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione (CID 135036757) is (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione.
What is the SMILES notation for (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The canonical SMILES for (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione is CC1C[C@H]2OCC(=O)[C@H]3C(C)C=C[C@H](C1=O)[C@@]23C.
What is the InChIKey of (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
The InChIKey is YDNDLPBMZSMNRQ-YAAICBKDSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-10-14(17)9(2)6-12-15(10,3)13(8)11(16)7-18-12/h4-5,8-10,12-13H,6-7H2,1-3H3/t8?,9?,10-,12-,13-,15+/m1/s1.
What are the key properties of (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione?
(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione has a molecular weight of 248.32 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione is sourced from PubChem (CID 135036757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).